10967/209 - QDB Compounds

QsarDB Repository

Prana, V.; Fayet, G.; Rotureau, P.; Adamo, C. Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds. J. Hazard. Mater. 2012, 235-236, 169–177.

Compound

ID:mol20
Name:2,2-dinitropropyl trinitrobutyrate
Description:
Labels:
CAS:2555-56-8
InChi Code:InChI=1S/C7H9N5O12/c1-6(8(14)15,9(16)17)4-24-5(13)2-3-7(10(18)19,11(20)21)12(22)23/h2-4H2,1H3

Properties

h50: Impact sensitivity [cm]

ValueSource or prediction
151

experimental value

log_h50: Impact sensitivity as log h50% [log(cm)]

ValueSource or prediction
2.18

experimental value

1.78

Eq.11: Model for nitroaliphatic compounds with constitutional descriptors (Training set)